دانلود کتاب Computational Techniques for Analytical Chemistry and Bioanalysis (Theoretical and Computational Chemistry Series): Volume 20

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Dedication
Preface
Contents
1 Univariate and Multivariate Statistical Approaches to the Analysis and Interpretation of NMR-based Metabolomics Datasets of Increasing Complexity • Benita Percival, Miles Gibson, Justine Leenders, Philippe B. Wilson and Martin Grootveld
2 Recent Advances in Computational NMR Spectrum Prediction • Abril C. Castro and Marcel Swart
3 Computational Vibrational Spectroscopy: A Contemporary Perspective • Diego J. Alonso de Armiño, Mariano C. González Lebrero, Damián A. Scherlis and Darío A. Estrin
4 Isotope Effects as Analytical Probes: Applications of Computational Theory • Piotr Paneth and Agnieszka Dybala-Defratyka
5 Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis • Miles Gibson, Benita Percival, Martin Grootveld, Katy Woodason, Justine Leenders, Kingsley Nwosu, Shina Caroline Lynn Kamerlin and Philippe B. Wilson
6 Computational Spectroscopy and Photophysics in Complex Biological Systems: Towards an In Silico Photobiology • Antonio Francés-Monerris, Marco Marazzi, Vanessa Besancenot, Stéphanie Grandemange, Xavier Assfeld and Antonio Monari
7 Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques: Applications to Membrane Proteins • Lucie Delemotte
8 Solid State Chemistry: Computational Chemical Analysis for Materials Science • Estelina Lora da Silva, Sandra Galmarini, Lionel Maurizi, Mario Jorge Cesar dos Santos, Tao Yang, David J. Cooke and Marco Molinari
9 Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretation • Inocencio Martín, Leo Martin, Anwesha Das, Martin Grootveld, Valentin Radu, Melissa L. Mather and Philippe B. Wilson
Subject Index